GENERAL INFO

Title: 000278067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1058.53118859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6934 -0.2634 -2.6816 3.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8630 -154.0801 -149.1663 -1.7566 -13.8057 0.7089

JOB |

Energies

Energy Value Units
SCF Done: -1058.53113083 Eh
Zero-point correction 0.449832 Eh
Thermal correction to Energy 0.475450 Eh
Thermal correction to Enthalpy 0.476394 Eh
Thermal correction to Gibbs Free Energy 0.389599 Eh
Sum of electronic and zero-point Energies -1058.081299 Eh
Sum of electronic and thermal Energies -1058.055681 Eh
Sum of electronic and thermal Enthalpies -1058.054737 Eh
Sum of electronic and thermal Free Energies -1058.141532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6933 -0.0235 2.6947 3.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3617 -154.1748 -149.2006 0.3106 15.0720 0.2043

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